2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid

C26H26N6O4S — CID 58678417

IUPAC2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1)C(=O)O
InChIInChI=1S/C26H26N6O4S/c27-22(14-17-5-2-1-3-6-17)24(34)28-23(25(35)36)15-18-7-4-8-19(13-18)16-37-26-29-30-31-32(26)20-9-11-21(33)12-10-20/h1-13,22-23,33H,14-16,27H2,(H,28,34)(H,35,36)/t22-,23?/m0/s1
InChIKeyCFDGJYSLBLKIME-NQCNTLBGSA-N
MW518.60 g/mol
LogP2.34
Rot. Bonds11

About 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid

2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 58678417) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID58678417
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1)C(=O)O
InChIInChI=1S/C26H26N6O4S/c27-22(14-17-5-2-1-3-6-17)24(34)28-23(25(35)36)15-18-7-4-8-19(13-18)16-37-26-29-30-31-32(26)20-9-11-21(33)12-10-20/h1-13,22-23,33H,14-16,27H2,(H,28,34)(H,35,36)/t22-,23?/m0/s1
InChIKeyCFDGJYSLBLKIME-NQCNTLBGSA-N
XLogP2.34
TPSA156.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175809899
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid (CID 58678417) is 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid is N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is CFDGJYSLBLKIME-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H26N6O4S/c27-22(14-17-5-2-1-3-6-17)24(34)28-23(25(35)36)15-18-7-4-8-19(13-18)16-37-26-29-30-31-32(26)20-9-11-21(33)12-10-20/h1-13,22-23,33H,14-16,27H2,(H,28,34)(H,35,36)/t22-,23?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid?
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 518.60 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 58678417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).